methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 556925
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(ncc(cn1)CN(Cc1nccnc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1nccnc1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C15H20N6O/c1-20(12-14-10-16-2-3-17-14)11-13-8-18-15(19-9-13)21-4-6-22-7-5-21/h2-3,8-10H,4-7,11-12H2,1H3
• InChIKey: LKOUMZYMAOUIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.61199194
• LogD (pH = 7.4): -0.083320044
• Log P: -0.0699382
• 摩尔折射率: 84.4907 cm^3
• 极化性: 31.863882 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -1.4
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5